S-pyrimidin-4-yl N-phenylcarbamothioate

C11H9N3OS — CID 88546954

IUPACS-pyrimidin-4-yl N-phenylcarbamothioate
SMILESO=C(Nc1ccccc1)Sc1ccncn1
InChIInChI=1S/C11H9N3OS/c15-11(14-9-4-2-1-3-5-9)16-10-6-7-12-8-13-10/h1-8H,(H,14,15)
InChIKeyTUJCECOKLYSQHI-UHFFFAOYSA-N
MW231.28 g/mol
LogP2.80
Rot. Bonds2

About S-pyrimidin-4-yl N-phenylcarbamothioate

S-pyrimidin-4-yl N-phenylcarbamothioate (PubChem CID 88546954) has the molecular formula C11H9N3OS and a molecular weight of 231.28 g/mol. Its IUPAC name is S-pyrimidin-4-yl N-phenylcarbamothioate.

Molecular Properties

Compound NameS-pyrimidin-4-yl N-phenylcarbamothioate
PubChem CID88546954
Molecular FormulaC11H9N3OS
Molecular Weight231.28 g/mol
Exact Mass231.05
IUPAC NameS-pyrimidin-4-yl N-phenylcarbamothioate
SMILESO=C(Nc1ccccc1)Sc1ccncn1
InChIInChI=1S/C11H9N3OS/c15-11(14-9-4-2-1-3-5-9)16-10-6-7-12-8-13-10/h1-8H,(H,14,15)
InChIKeyTUJCECOKLYSQHI-UHFFFAOYSA-N
XLogP2.80
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.28
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-[[4-(4-chlorophenyl)-5-pyrimidin-4-yl-1H-imidazol-2-yl]] N-phenylcarbamothioate
CID 54198860
1-phenyl-2-pyrimidin-4-ylsulfanylethanone
CID 63698362
1-phenyl-2-pyrimidin-4-ylsulfanylpropan-1-one
CID 63698537
3-phenyl-2-pyrimidin-4-ylsulfanylpropanoic acid
CID 61252592
N-(2,2,2-trichloro-1-pyrimidin-4-ylsulfanylethyl)benzamide
CID 2830410
N-(3-aminophenyl)-4-pyrimidin-4-ylsulfanylbutanamide
CID 63697630
S-(phenylcarbamoyl) ethanethioate
CID 130006234
N-phenyl-2-pyrimidin-4-ylquinoline-4-carboxamide
CID 56946178
S-[triphenyl(phenylcarbamoylsulfanyl)-λ5-stibanyl] N-phenylcarbamothioate
CID 16686573
S-benzyl N-phenylcarbamothioate
CID 11459176
2-anilino-N-(4-pyridin-4-ylphenyl)acetamide
CID 15981382
N-naphthalen-2-ylpyrimidine-4-carboxamide
CID 140508314

Frequently Asked Questions

What is the IUPAC name of S-pyrimidin-4-yl N-phenylcarbamothioate?
The IUPAC name of S-pyrimidin-4-yl N-phenylcarbamothioate (CID 88546954) is S-pyrimidin-4-yl N-phenylcarbamothioate.
What is the SMILES notation for S-pyrimidin-4-yl N-phenylcarbamothioate?
The canonical SMILES for S-pyrimidin-4-yl N-phenylcarbamothioate is O=C(Nc1ccccc1)Sc1ccncn1.
What is the InChIKey of S-pyrimidin-4-yl N-phenylcarbamothioate?
The InChIKey is TUJCECOKLYSQHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3OS/c15-11(14-9-4-2-1-3-5-9)16-10-6-7-12-8-13-10/h1-8H,(H,14,15).
What are the key properties of S-pyrimidin-4-yl N-phenylcarbamothioate?
S-pyrimidin-4-yl N-phenylcarbamothioate has a molecular weight of 231.28 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-pyrimidin-4-yl N-phenylcarbamothioate is sourced from PubChem (CID 88546954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).